N-phenanthren-2-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine

C₄₂H₃₅N — CID 155399590

About N-phenanthren-2-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine

N-phenanthren-2-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine (PubChem CID 155399590) has the molecular formula C₄₂H₃₅N and a molecular weight of 553.75 g/mol. Its IUPAC name is N-phenanthren-2-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine.

Molecular Properties

• Compound Name: N-phenanthren-2-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine
• PubChem CID: 155399590
• Molecular Formula: C₄₂H₃₅N
• Molecular Weight: 553.75 g/mol
• Exact Mass: 553.28
• IUPAC Name: N-phenanthren-2-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine
• SMILES: c1ccc(N(c2ccc3c(c2)C2(c4ccccc4-3)C3CC4CC(C3)CC2C4)c2ccc3c(ccc4ccccc43)c2)cc1
• InChI: InChI=1S/C42H35N/c1-2-9-33(10-3-1)43(34-16-18-37-30(25-34)15-14-29-8-4-5-11-36(29)37)35-17-19-39-38-12-6-7-13-40(38)42(41(39)26-35)31-21-27-20-28(23-31)24-32(42)22-27/h1-19,25-28,31-32H,20-24H2
• InChIKey: IRDIPBUNSWTLOO-UHFFFAOYSA-N
• XLogP: 11.19
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.75
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-2-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine?

The IUPAC name of N-phenanthren-2-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine (CID 155399590) is N-phenanthren-2-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine.

What is the SMILES notation for N-phenanthren-2-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine?

The canonical SMILES for N-phenanthren-2-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine is c1ccc(N(c2ccc3c(c2)C2(c4ccccc4-3)C3CC4CC(C3)CC2C4)c2ccc3c(ccc4ccccc43)c2)cc1.

What is the InChIKey of N-phenanthren-2-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine?

The InChIKey is IRDIPBUNSWTLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35N/c1-2-9-33(10-3-1)43(34-16-18-37-30(25-34)15-14-29-8-4-5-11-36(29)37)35-17-19-39-38-12-6-7-13-40(38)42(41(39)26-35)31-21-27-20-28(23-31)24-32(42)22-27/h1-19,25-28,31-32H,20-24H2.

What are the key properties of N-phenanthren-2-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine?

N-phenanthren-2-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine has a molecular weight of 553.75 g/mol, XLogP of 11.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenanthren-2-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine is sourced from PubChem (CID 155399590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155399590 — identifiers, structure, computed properties (public domain)

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